Molecule
ID:40833
General Information
Molecular Formula
C₁₁H₈N₂
Molecular Mass
168.19462
Exact Mass
168.06874827
Charge
0
InChI
InChI=1S/C11H8N2/c1-9(11(7-12)8-13)10-5-3-2-4-6-10/h2-6H,1H3
InChIKey
ZVOMMPYHGITOEF-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C(c1ccccc1)C)C#N
Isomeric Smiles
c1cccc(c1)C(=C(C#N)C#N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.471955
LogD (pH = 7.4)
2.471955
Log P
2.471955
Molar Refractivity
51.3748
Polarizability
19.055067
Polar Surface Area
47.58
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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